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CHEMDIV-ZINC06912108

 MMsINC code: MMs01059872
Type: Neutral
Formula: C22H33N3O
SMILES:   O=C(NCCCN(C)C1CCCCC1)c1cc2c(n(C)c(C)c2C)cc1
InChI:   InChI=1/C22H33N3O/c1-16-17(2)25(4)21-12-11-18(15-20(16)21)22(26)23-13-8-14-24(3)19-9-6-5-7-10-19/h11-12,15,19H,5-10,13-14H2,1-4H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.526 g/mol  logS: -3.75958  SlogP: 4.53874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166148  Sterimol/B1: 2.07726  Sterimol/B2: 3.35948  Sterimol/B3: 3.38384
  Sterimol/B4: 7.17457  Sterimol/L: 21.947 
 
 Surface and Volume Properties
  Accessible surface: 685.684  Positive charged surface: 510.519  Negative charged surface: 169.359  Volume: 384.125
  Hydrophobic surface: 633.591  Hydrophilic surface: 52.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01059873
CHEMDIV-ZINC06912108